CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-155.799706
Energy at 298.15K	-155.805041
HF Energy	-155.799706
Nuclear repulsion energy	104.786670

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3127	4.65
2	A	3187	3044	4.06
3	A	3175	3033	20.25
4	A	1706	1629	2.03
5	A	1468	1402	11.14
6	A	1342	1282	0.03
7	A	1072	1025	0.01
8	A	1016	971	2.35
9	A	947	905	8.21
10	A	898	858	1.18
11	A	758	724	4.15
12	A	272	260	0.00
13	A	167	160	0.20
14	B	3272	3126	13.83
15	B	3179	3037	5.33
16	B	3168	3027	7.24
17	B	1715	1638	6.79
18	B	1434	1370	2.03
19	B	1309	1250	0.32
20	B	1104	1055	7.14
21	B	1031	985	34.78
22	B	949	906	94.49
23	B	619	591	10.43
24	B	469	448	18.07

Unscaled Zero Point Vibrational Energy (zpe) 18765.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 17926.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**

A	B	C
0.71687	0.18776	0.15235

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.726	0.553
C2	-0.102	-0.726	0.553
C3	-0.102	1.537	-0.492
C4	0.102	-1.537	-0.492
H5	0.427	1.163	1.497
H6	-0.427	-1.163	1.497
H7	0.089	2.603	-0.424
H8	-0.482	1.160	-1.438
H9	-0.089	-2.603	-0.424
H10	0.482	-1.160	-1.438

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4659	1.3387	2.4924	1.0901	2.1769	2.1164	2.1203	3.4746	2.7687
C2	1.4659		2.4924	1.3387	2.1769	1.0901	3.4746	2.7687	2.1164	2.1203
C3	1.3387	2.4924		3.0806	2.0924	3.3693	1.0856	1.0871	4.1409	2.9171
C4	2.4924	1.3387	3.0806		3.3693	2.0924	4.1409	2.9171	1.0856	1.0871
H5	1.0901	2.1769	2.0924	3.3693		2.4773	2.4248	3.0733	4.2591	3.7441
H6	2.1769	1.0901	3.3693	2.0924	2.4773		4.2591	3.7441	2.4248	3.0733
H7	2.1164	3.4746	1.0856	4.1409	2.4248	4.2591		1.8546	5.2098	3.9176
H8	2.1203	2.7687	1.0871	2.9171	3.0733	3.7441	1.8546		3.9176	2.5122
H9	3.4746	2.1164	4.1409	1.0856	4.2591	2.4248	5.2098	3.9176		1.8546
H10	2.7687	2.1203	2.9171	1.0871	3.7441	3.0733	3.9176	2.5122	1.8546

picture of 1,3-Butadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.356	C1	C2	H6	116.010
C1	C3	H7	121.266	C1	C3	H8	121.525
C2	C1	C3	125.356	C2	C1	H5	116.010
C2	C4	H9	121.266	C2	C4	H10	121.525
C3	C1	H5	118.619	C4	C2	H6	118.619
H7	C3	H8	117.201	H9	C4	H10	117.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	C	-0.415
4	C	-0.415
5	H	0.159
6	H	0.159
7	H	0.160
8	H	0.158
9	H	0.160
10	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.625	0.810	0.000
y	0.810	-23.339	0.000
z	0.000	0.000	-23.137

Traceless
	x	y	z
x	-5.387	0.810	0.000
y	0.810	2.542	0.000
z	0.000	0.000	2.845

Polar
3z²-r²	5.691
x²-y²	-5.286
xy	0.810
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.922	-0.186	0.000
y	-0.186	9.758	0.000
z	0.000	0.000	7.460

<r²> (average value of r²) Å²

<r²>	85.904
(<r²>)^1/2	9.268

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)